(2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

C29H30N6O4 — CID 155925559

IUPAC(2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(C)=O)nn2)cc1
InChIInChI=1S/C29H30N6O4/c1-20(36)30-25-12-8-7-11-24(25)27-18-35(33-32-27)19-28(37)31-26(17-21-9-5-4-6-10-21)29(38)34(2)22-13-15-23(39-3)16-14-22/h4-16,18,26H,17,19H2,1-3H3,(H,30,36)(H,31,37)/t26-/m0/s1
InChIKeyLVYNHGFRRWJHTL-SANMLTNESA-N
MW526.60 g/mol
LogP3.30
Rot. Bonds10

About (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 155925559) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID155925559
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name(2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(C)=O)nn2)cc1
InChIInChI=1S/C29H30N6O4/c1-20(36)30-25-12-8-7-11-24(25)27-18-35(33-32-27)19-28(37)31-26(17-21-9-5-4-6-10-21)29(38)34(2)22-13-15-23(39-3)16-14-22/h4-16,18,26H,17,19H2,1-3H3,(H,30,36)(H,31,37)/t26-/m0/s1
InChIKeyLVYNHGFRRWJHTL-SANMLTNESA-N
XLogP3.30
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 155925559) is (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(C)=O)nn2)cc1.
What is the InChIKey of (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is LVYNHGFRRWJHTL-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N6O4/c1-20(36)30-25-12-8-7-11-24(25)27-18-35(33-32-27)19-28(37)31-26(17-21-9-5-4-6-10-21)29(38)34(2)22-13-15-23(39-3)16-14-22/h4-16,18,26H,17,19H2,1-3H3,(H,30,36)(H,31,37)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 526.60 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(2-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 155925559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).